UCSF

ZINC00388462

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 10 Yes

Popular Name: Phenylacetic acid Phenylacetic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103-82-2 , 1076-07-9 , 114-70-5 , 122-79-2 , 13005-36-2 , 68661-15-4 , 68661-16-5 , 952154-79-9

Other Names:

103-82-2; Benzeneacetic acid; Benzylformic acid; C07086; Phenylacetate; Phenylacetic acid

114-70-5; D05867; Sodium phenylacetate (USAN)

2-Phenylacetate; 2-Phenylacetic acid; 2-phenylethanoate; 2-phenylethanoic acid; a-Toluate; a-Toluic acid; alpha-Toluate; alpha-Toluic acid; Benzeneacetate; Benzeneacetic acid; Benzylformate; Benzylformic acid; omega-Phenylacetate; omega-Phenylacetic acid

2-Phenylacetate; 2-Phenylacetic acid; 2-Phenylethanoate; 2-Phenylethanoic acid; Benzeneacetate; Benzeneacetic acid; Benzylformate; Benzylformic acid; Omega-Phenylacetate; Omega-Phenylacetic acid; Phenylacetate; Phenylacetic acid; Phenylethanoate; Phenylet

2-Phenylacetate; 2-Phenylacetic acid; a-Toluate; a-Toluic acid; alpha-Toluate; alpha-Toluic acid; Benzeneacetate; Benzeneacetic acid; omega-Phenylacetate; omega-Phenylacetic acid; Phenylethanoate; Phenylethanoic acid; w-Phenylacetate; w-Phenylacetic acid

2-Phenylacetate;2-Phenylacetic acid;2-Phenylethanoate;2-Phenylethanoic acid;a-Toluate;a-Toluic acid;alpha-Toluate;alpha-Toluic acid;Benzeneacetate;Benzeneacetic acid;Benzylformate;Benzylformic acid;Omega-Phenylacetate;Omega-Phenylacetic acid;Phenylacetate

2-Phenylacetate;2-Phenylacetic acid;2-Phenylethanoate;2-Phenylethanoic acid;Benzeneacetate;Benzeneacetic acid;Benzylformate;Benzylformic acid;Omega-Phenylacetate;Omega-Phenylacetic acid;Phenylacetate;Phenylacetic acid;Phenylethanoate;Phenylethanoic acid;a

2-phenylacetic acid

2-Phenylacetic acid; AI3-08920; Acetic acid, phenyl-; BRN 1099647; Benzenacetic acid; Benzeneacetic acid; Benzeneacetiic acid; Benzylcarboxylic acid; Benzylformic acid; Kyselina fenyloctova [Czech]; Phenylacetate; Phenylacetic acid; Phenylacetic acid (nat

2-Phenylacetic acid; AI3-08920; Acetic acid, phenyl-; BRN 1099647; Benzenacetic acid; Benzeneacetic acid; Benzylcarboxylic acid; C8H8O2; EINECS 203-148-6; FEMA No. 2878; HSDB 5010; Kyselina fenyloctova [Czech]; LS-3041; NSC 125718; Phenylacetic acid; Phen

2-phenylethanoate; phenylacetate; phenylacetate anion; phenylacetate(1-); phenylacetic acid anion

952154-79-9; D09942; Ornithine phenylacetate (USAN)

Acetic acid, phenyl-, sodium salt; Benzeneacetic acid, sodium salt; C8H7O2.Na; EINECS 204-052-7; HSDB 5581; LS-12767; Mixture Name; NSC 3039; Phenylacetate sodium salt; Phenylacetic acid sodium salt; Phenylessigsaure natrium-salz [German]; Sodium benzenea

alpha-Tolylic acid

AMMONUL

Benzeneacetic acid

Benzeneacetic-d2 acid

Benzeneaceticacid

C8H7O2.C7H5O2.2Na; LS-178456; SODIUM BENZOATE; SODIUM PHENYLACETATE; UCEPHAN

CAS: 103-82-2; Phenylacetic acid; phenylacetate

CHEBI:25975; CHEBI:14779

MFCD00004313

MFCD00064235

MFCD00064236

MFCD00065944

MFCD00065945

Phenylacetate

Phenylacetic acid, 98.5%

Phenylacetic acid, 99%

Phenylacetic acid-1,2-13c2

PHENYLACETIC-2,2-D2ACID

Phenylacetic-alpha-13c acid

Potassium 2-phenylacetate

Potassium phenylacetate

PotassiumPhenylacetate

Sodium 2-phenylacetate

Sodium Phenylacetate

Sodium Phenylacetate (FDA

sodiumphenylacetate

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 5.83 -45.31 0 2 -1 40 135.142 2 ↓

Vendor Notes

Note Type Comments Provided By
mp 150 MolMall (formerly Molecular Diversity Preservation International)
BP [°C] 265 Acros Organics
Boiling_Point 265? Alfa-Aesar
Boiling_Point 265° Alfa-Aesar
Mp [°C] 75 - 78 Acros Organics
Melting_Point 76-79? Alfa-Aesar
Melting_Point 76-79° Alfa-Aesar
UniProt Database Links AMO_ECOLI; CYBL_RHOGR; FAAA_EMENI; FEAB_ECOLI; HGD_EMENI; MAAI_EMENI; MDLB_PSEPU; PAAA_ECOLI; PAAB_ECOLI; PAAC_ECOLI; PAAD_ECOLI; PAAE_ECOLI; PAAF_ECOLI; PAAG_ECOLI; PAAH_ECOLI; PAAI_ECOLI; PAAJ_ECOLI; PAAJ_ECOLX; PAAK_AZOEV; PAAK_ECOLI; PAAK_PSEPU; PAAK_ ChEBI
Therapy antihyperammonemic SMDC Pharmakon
Patent Database Links EP1574213; EP1719508; EP1719543; EP1749821; EP1757284; EP1837332; EP1842539; US2004127523; US2005054632; US2006135755; US2008292585; WO2005002519; WO2006068990; WO2006117754; WO2007107373; WO2007115776 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )